GENERAL INFO

Title: 000270290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1031.31492670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6715 -3.5273 0.0550 3.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1189 -137.2983 -141.9230 3.7340 -0.1755 0.1922

JOB |

Energies

Energy Value Units
SCF Done: -1031.31490130 Eh
Zero-point correction 0.316968 Eh
Thermal correction to Energy 0.334748 Eh
Thermal correction to Enthalpy 0.335692 Eh
Thermal correction to Gibbs Free Energy 0.270437 Eh
Sum of electronic and zero-point Energies -1030.997933 Eh
Sum of electronic and thermal Energies -1030.980153 Eh
Sum of electronic and thermal Enthalpies -1030.979209 Eh
Sum of electronic and thermal Free Energies -1031.044465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7508 3.4888 0.0509 3.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1470 -137.0521 -141.9223 3.6185 0.1766 -0.1830

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